(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile

C14H6BrClF2N2 — CID 80525009

IUPAC(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C(\Cl)c1c(F)cc(Br)cc1F)c1ccncc1
InChIInChI=1S/C14H6BrClF2N2/c15-9-5-11(17)13(12(18)6-9)14(16)10(7-19)8-1-3-20-4-2-8/h1-6H/b14-10+
InChIKeyLTHDUOGSGRWIHC-GXDHUFHOSA-N
MW355.57 g/mol
LogP4.75
Rot. Bonds2

About (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile

(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 80525009) has the molecular formula C14H6BrClF2N2 and a molecular weight of 355.57 g/mol. Its IUPAC name is (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
PubChem CID80525009
Molecular FormulaC14H6BrClF2N2
Molecular Weight355.57 g/mol
Exact Mass353.94
IUPAC Name(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C(\Cl)c1c(F)cc(Br)cc1F)c1ccncc1
InChIInChI=1S/C14H6BrClF2N2/c15-9-5-11(17)13(12(18)6-9)14(16)10(7-19)8-1-3-20-4-2-8/h1-6H/b14-10+
InChIKeyLTHDUOGSGRWIHC-GXDHUFHOSA-N
XLogP4.75
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile (CID 80525009) is (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile is N#C/C(=C(\Cl)c1c(F)cc(Br)cc1F)c1ccncc1.
What is the InChIKey of (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is LTHDUOGSGRWIHC-GXDHUFHOSA-N. The full InChI is InChI=1S/C14H6BrClF2N2/c15-9-5-11(17)13(12(18)6-9)14(16)10(7-19)8-1-3-20-4-2-8/h1-6H/b14-10+.
What are the key properties of (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile?
(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 355.57 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 80525009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).